(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal

C15H22O — CID 10704063

IUPAC(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal
SMILESC=C1CCC[C@@]2(C)CC[C@@H](/C=C(\C)C=O)[C@H]12
InChIInChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14-,15-/m0/s1
InChIKeyDNBAZHCMMBVLFT-SNSYNLEUSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds2

About (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal

(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal (PubChem CID 10704063) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal
PubChem CID10704063
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal
SMILESC=C1CCC[C@@]2(C)CC[C@@H](/C=C(\C)C=O)[C@H]12
InChIInChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14-,15-/m0/s1
InChIKeyDNBAZHCMMBVLFT-SNSYNLEUSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal (CID 10704063) is (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal is C=C1CCC[C@@]2(C)CC[C@@H](/C=C(\C)C=O)[C@H]12.
What is the InChIKey of (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal?
The InChIKey is DNBAZHCMMBVLFT-SNSYNLEUSA-N. The full InChI is InChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14-,15-/m0/s1.
What are the key properties of (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal?
(E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,3aS,7aR)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylprop-2-enal is sourced from PubChem (CID 10704063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).